mirror of https://github.com/QMCPACK/qmcpack.git
437 lines
17 KiB
Plaintext
437 lines
17 KiB
Plaintext
Input file(s): vmc_b3lyp_noj.in.xml
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=====================================================
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QMCPACK 3.4.0
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(c) Copyright 2003- QMCPACK developers
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Please cite:
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J. Kim et al. J. Phys. Cond. Mat. 30 195901 (2018)
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https://doi.org/10.1088/1361-648X/aab9c3
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Git branch: HEAD
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Last git commit: ea23ca60d73178e72bd4639677282e070a3be112-dirty
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Last git commit date: Tue Jun 26 14:08:17 2018 -0500
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Last git commit subject: New Converged Pyscf references for FeCO6
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=====================================================
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Global options
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MPI Nodes = 1
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MPI Nodes per group = 1
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MPI Group ID = 0
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OMP_NUM_THREADS = 16
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Precision used in this calculation, see definitions in the manual:
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Base precision = double
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Full precision = double
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Input XML = vmc_b3lyp_noj.in.xml
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Project = vmc_b3lyp_noj
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date = 2018-07-05 08:48:45 CDT
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host = beboplogin2
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Random Number
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-------------
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Offset for the random number seeds based on time: 445
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Range of prime numbers to use as seeds over processors and threads = 3163-3299
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Particle Set
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------------
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Name: ion0
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All the species have the same mass 1
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Particle set size: 13
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Particle Set
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------------
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Name: e
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All the species have the same mass 1
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Particle set size: 74
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Wavefunction setup:
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-------------------
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Name: psi0
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LCAO: SoaAtomicBasisSet<MultiQuintic,1>
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Distance table for similar particles (A-A):
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source/target: e
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Using structure-of-arrays (SoA) data layout
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Distance computations use open boundary conditions in 3D.
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Distance table for dissimilar particles (A-B):
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source: ion0 target: e
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Using structure-of-arrays (SoA) data layout
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Distance computations use open boundary conditions in 3D.
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Reading BasisSet from HDF5 file:../FeCO6.h5
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<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="Fe" normalized="no" basisType="Numerical" addSign="0" />
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AO BasisSet for Fe
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Spherical Harmonics contain (-1)^m factor
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Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
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Grid is created by the input paremters in h5
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Using log grid ri = 1e-06 rf = 100 npts = 1001
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R(n,l,m,s) 0 0 0 0
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R(n,l,m,s) 1 0 0 0
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R(n,l,m,s) 2 0 0 0
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R(n,l,m,s) 3 0 0 0
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R(n,l,m,s) 4 0 0 0
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R(n,l,m,s) 5 1 0 0
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R(n,l,m,s) 6 1 0 0
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R(n,l,m,s) 7 1 0 0
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R(n,l,m,s) 8 1 0 0
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R(n,l,m,s) 9 1 0 0
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R(n,l,m,s) 10 2 0 0
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R(n,l,m,s) 11 2 0 0
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R(n,l,m,s) 12 2 0 0
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R(n,l,m,s) 13 2 0 0
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R(n,l,m,s) 14 3 0 0
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R(n,l,m,s) 15 3 0 0
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R(n,l,m,s) 16 4 0 0
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Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 5 spherical orbitals
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Adding 5 spherical orbitals
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Adding 5 spherical orbitals
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Adding 5 spherical orbitals
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Adding 7 spherical orbitals
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Adding 7 spherical orbitals
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Adding 9 spherical orbitals
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Maximum Angular Momentum = 4
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Number of Radial functors = 17
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Basis size = 63
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<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="C" normalized="no" basisType="Numerical" addSign="0" />
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AO BasisSet for C
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Spherical Harmonics contain (-1)^m factor
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Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
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Grid is created by the input paremters in h5
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Using log grid ri = 1e-06 rf = 100 npts = 1001
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R(n,l,m,s) 0 0 0 0
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R(n,l,m,s) 1 0 0 0
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R(n,l,m,s) 2 0 0 0
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R(n,l,m,s) 3 1 0 0
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R(n,l,m,s) 4 1 0 0
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R(n,l,m,s) 5 1 0 0
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R(n,l,m,s) 6 2 0 0
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R(n,l,m,s) 7 2 0 0
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R(n,l,m,s) 8 3 0 0
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Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 5 spherical orbitals
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Adding 5 spherical orbitals
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Adding 7 spherical orbitals
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Maximum Angular Momentum = 3
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Number of Radial functors = 9
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Basis size = 29
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<input node="atomicBasisSet" name="bfd-vtz" Morder="pyscf" angular="spherical" elementType="O" normalized="no" basisType="Numerical" addSign="0" />
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AO BasisSet for O
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Spherical Harmonics contain (-1)^m factor
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Angular momentum m expanded as -l, ... ,l, with the exception of L=1 (1,-1,0)
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Grid is created by the input paremters in h5
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Using log grid ri = 1e-06 rf = 100 npts = 1001
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R(n,l,m,s) 0 0 0 0
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R(n,l,m,s) 1 0 0 0
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R(n,l,m,s) 2 0 0 0
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R(n,l,m,s) 3 1 0 0
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R(n,l,m,s) 4 1 0 0
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R(n,l,m,s) 5 1 0 0
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R(n,l,m,s) 6 2 0 0
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R(n,l,m,s) 7 2 0 0
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R(n,l,m,s) 8 3 0 0
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Expanding Ylm as L=1 as (1,-1,0) and L>1 as -l,-l+1,...,l-1,l
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 1 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 3 spherical orbitals
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Adding 5 spherical orbitals
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Adding 5 spherical orbitals
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Adding 7 spherical orbitals
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Maximum Angular Momentum = 3
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Number of Radial functors = 9
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Basis size = 29
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Created SPOSet builder named 'LCAOBSet' of type molecularorbital
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Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
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Building SPOSet '' with '' basis set.
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Reuse SPOSetBuilder "LCAOBSet" type MolecularOrbital
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Building SPOSet '' with '' basis set.
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Creating a determinant updet group=0 sposet=updet
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Reusing a SPO set updet
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Using DiracDeterminantBase
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Creating a determinant downdet group=1 sposet=downdet
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Reusing a SPO set downdet
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Using DiracDeterminantBase
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FermionWF = SlaterDet
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QMCHamiltonian::addOperator Kinetic to H, physical Hamiltonian
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QMCHamiltonian::addOperator ElecElec to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named ElecElec
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Distance table for similar particles (A-A):
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source/target: ion0
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Using structure-of-arrays (SoA) data layout
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Distance computations use open boundary conditions in 3D.
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QMCHamiltonian::addOperator IonIon to H, physical Hamiltonian
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QMCHamiltonian::addOperatorType added type coulomb named IonIon
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ECPotential builder for pseudopotential
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Adding pseudopotential for C
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Linear grid ri=0 rf=10 npts = 10001
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ECPComponentBuilder::buildSemiLocalAndLocal
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Assuming Hartree unit
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Number of angular momentum channels 2
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Maximum angular momentum channel 1
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Creating a Linear Grid Rmax=1.7
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Using global grid with delta = 0.001
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Making L=1 a local potential with a radial cutoff of 9.999
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Non-local pseudopotential parameters
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Maximum angular mementum = 0
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Number of non-local channels = 1
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l(0)=0
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Cutoff radius = 1.7
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Spherical grids and weights:
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1 0 0 0.08333333333
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-1 1.224646799e-16 0 0.08333333333
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0.4472135955 0.894427191 0 0.08333333333
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-0.4472135955 0.7236067977 0.5257311121 0.08333333333
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0.4472135955 0.2763932023 0.8506508084 0.08333333333
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-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
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0.4472135955 -0.7236067977 0.5257311121 0.08333333333
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-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
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0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
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-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
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0.4472135955 0.2763932023 -0.8506508084 0.08333333333
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-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
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Maximum cutoff radius 1.7
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Adding pseudopotential for Fe
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Linear grid ri=0 rf=10 npts = 10001
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ECPComponentBuilder::buildSemiLocalAndLocal
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Assuming Hartree unit
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Number of angular momentum channels 3
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Maximum angular momentum channel 2
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Creating a Linear Grid Rmax=1.355653
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Using global grid with delta = 0.001
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Making L=2 a local potential with a radial cutoff of 9.999
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Non-local pseudopotential parameters
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Maximum angular mementum = 1
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Number of non-local channels = 2
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l(0)=0
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l(1)=1
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Cutoff radius = 1.356
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Spherical grids and weights:
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1 0 0 0.08333333333
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-1 1.224646799e-16 0 0.08333333333
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0.4472135955 0.894427191 0 0.08333333333
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-0.4472135955 0.7236067977 0.5257311121 0.08333333333
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0.4472135955 0.2763932023 0.8506508084 0.08333333333
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-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
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0.4472135955 -0.7236067977 0.5257311121 0.08333333333
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-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
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0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
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-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
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0.4472135955 0.2763932023 -0.8506508084 0.08333333333
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-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
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Maximum cutoff radius 1.356
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Adding pseudopotential for O
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Linear grid ri=0 rf=10 npts = 10001
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ECPComponentBuilder::buildSemiLocalAndLocal
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Assuming Hartree unit
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Number of angular momentum channels 2
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Maximum angular momentum channel 1
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Creating a Linear Grid Rmax=1.31
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Using global grid with delta = 0.001
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Making L=1 a local potential with a radial cutoff of 9.999
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Non-local pseudopotential parameters
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Maximum angular mementum = 0
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Number of non-local channels = 1
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l(0)=0
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Cutoff radius = 1.31
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Spherical grids and weights:
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1 0 0 0.08333333333
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-1 1.224646799e-16 0 0.08333333333
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0.4472135955 0.894427191 0 0.08333333333
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-0.4472135955 0.7236067977 0.5257311121 0.08333333333
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0.4472135955 0.2763932023 0.8506508084 0.08333333333
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-0.4472135955 -0.2763932023 0.8506508084 0.08333333333
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0.4472135955 -0.7236067977 0.5257311121 0.08333333333
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-0.4472135955 -0.894427191 1.095357397e-16 0.08333333333
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0.4472135955 -0.7236067977 -0.5257311121 0.08333333333
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-0.4472135955 -0.2763932023 -0.8506508084 0.08333333333
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0.4472135955 0.2763932023 -0.8506508084 0.08333333333
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-0.4472135955 0.7236067977 -0.5257311121 0.08333333333
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Maximum cutoff radius 1.31
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QMCHamiltonian::addOperator LocalECP to H, physical Hamiltonian
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Using NonLocalECP potential
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Maximum grid on a sphere for NonLocalECPotential: 12
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QMCHamiltonian::addOperator NonLocalECP to H, physical Hamiltonian
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ECPotential::Rmax 9.999
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QMCHamiltonian::addOperatorType added type pseudo named PseudoPot
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QMCHamiltonian::add2WalkerProperty added
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5 to P::PropertyList
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0 to P::Collectables
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starting Index of the observables in P::PropertyList = 9
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ParticleSetPool::randomize
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<init source="ion0" target="e">
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</init>
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Initialization Execution time = 0.1306 secs
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=========================================================
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Summary of QMC systems
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=========================================================
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ParticleSetPool has:
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ParticleSet e : 0 39 74
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74
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u -1.4479556278e+00 1.6015327620e-01 -6.6164076611e-01
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u -1.2613069555e+00 5.3855296552e-01 8.2405021400e-01
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u -7.4370920630e-01 -1.1393839704e+00 8.4184157830e-01
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u -1.4462112712e+00 -4.4890168267e-01 5.1667504980e-01
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u 1.2914116206e+00 8.2863280085e-01 4.5346396547e-01
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u -1.4579923666e+00 -7.2686868766e-02 -6.5495647912e-01
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u -8.9831688312e-02 1.5950052421e+00 8.8811415931e-02
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u -3.9489253490e-02 1.5764791229e+00 2.7046863376e-01
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u -2.2248427907e-01 -5.1358338814e-01 3.7821956891e+00
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u -2.5810050798e-01 -4.1073157177e-01 5.1201113819e+00
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(... and 64 more particle positions ...)
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ParticleSet ion0 : 0 1 7 13
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13
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Fe 2.4566439619e-06 -1.8897261246e-07 -1.8897261246e-07
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C 6.9919866609e-06 -1.3642688784e-02 4.4230710463e+00
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O -5.6502811124e-05 -7.8540608217e-02 6.5288523933e+00
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C 4.3520247140e+00 -2.5889247907e-05 -2.5511302682e-05
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O 6.4595489554e+00 -3.2125344118e-05 -3.1747398893e-05
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C -4.3520160212e+00 2.5133357457e-05 2.4755412232e-05
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O -6.4595402626e+00 3.1558426280e-05 3.1180481055e-05
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C -3.5904796367e-06 1.3643066729e-02 -4.4230708574e+00
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O 4.7243153114e-05 7.8541175134e-02 -6.5288520154e+00
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C -5.2912331488e-06 -4.4162636859e+00 1.2432697146e-02
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(... and 3 more particle positions ...)
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Hamiltonian h0
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Kinetic Kinetic energy
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ElecElec CoulombAA source/target e
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IonIon CoulombAA source/target ion0
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LocalECP LocalECPotential: ion0
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NonLocalECP NonLocalECPotential: ion0
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=========================================================
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Start VMCSingleOMP
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File Root vmc_b3lyp_noj.s000 append = no
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=========================================================
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Adding 16 walkers to 0 existing sets
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Total number of walkers: 1.6000000000e+01
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Total weight: 1.6000000000e+01
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Resetting Properties of the walkers 1 x 14
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<vmc function="put">
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qmc_counter=0 my_counter=0
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time step = 1.0000000000e-01
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blocks = 200
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steps = 150
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substeps = 3
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current = 0
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target samples = 1.6000000000e+04
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walkers/mpi = 16
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stepsbetweensamples = 30
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<parameter name="blocks" condition="int">200</parameter>
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<parameter name="blocks_between_recompute" condition="int">0</parameter>
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<parameter name="check_properties" condition="int">100</parameter>
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<parameter name="checkproperties" condition="int">100</parameter>
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<parameter name="current" condition="int">0</parameter>
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<parameter name="dmcwalkersperthread" condition="real">1.0000000000e+03</parameter>
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<parameter name="maxcpusecs" condition="real">3.6000000000e+05</parameter>
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<parameter name="record_configs" condition="int">0</parameter>
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<parameter name="record_walkers" condition="int">30</parameter>
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<parameter name="recordconfigs" condition="int">0</parameter>
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<parameter name="recordwalkers" condition="int">30</parameter>
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<parameter name="rewind" condition="int">0</parameter>
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<parameter name="samples" condition="real">1.6000000000e+04</parameter>
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<parameter name="samplesperthread" condition="real">1.0000000000e+03</parameter>
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<parameter name="steps" condition="int">150</parameter>
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<parameter name="stepsbetweensamples" condition="int">30</parameter>
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<parameter name="store_configs" condition="int">0</parameter>
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<parameter name="storeconfigs" condition="int">0</parameter>
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<parameter name="sub_steps" condition="int">3</parameter>
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<parameter name="substeps" condition="int">3</parameter>
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<parameter name="tau" condition="au">1.0000000000e-01</parameter>
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<parameter name="time_step" condition="au">1.0000000000e-01</parameter>
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<parameter name="timestep" condition="au">1.0000000000e-01</parameter>
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<parameter name="use_drift" condition="string">yes</parameter>
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<parameter name="usedrift" condition="string">yes</parameter>
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<parameter name="walkers" condition="int">16</parameter>
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<parameter name="warmup_steps" condition="int">50</parameter>
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<parameter name="warmupsteps" condition="int">50</parameter>
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DumpConfig==false Nothing (configurations, state) will be saved.
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Walker Samples are dumped every 30 steps.
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</vmc>
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Adding a default LocalEnergyEstimator for the MainEstimator
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CloneManager::makeClones makes 16 clones for W/Psi/H.
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Cloning methods for both Psi and H are used
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===== Memory Usage before cloning =====
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Available memory on node 0, free + buffers : 119321 MB
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Memory footprint by rank 0 on node 0 : 70 MB
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==================================================
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===== Memory Usage after cloning =====
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Available memory on node 0, free + buffers : 119319 MB
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Memory footprint by rank 0 on node 0 : 85 MB
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==================================================
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Initial partition of walkers 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
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Using Particle by Particle moves
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Walker moves with drift
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Total Sample Size =16000
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Walker distribution on root = 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16
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Using Locality Approximation
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===== Memory Usage after the buffer registration =====
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Available memory on node 0, free + buffers : 119253 MB
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Memory footprint by rank 0 on node 0 : 153 MB
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==================================================
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Anonymous Buffer size per walker : 114368 Bytes.
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MEMORY increase 1 MB VMCSingleOMP::resetRun
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====================================================
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SimpleFixedNodeBranch::finalize after a VMC block
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QMC counter = 0
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time step = 0.1
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reference energy = -252.132
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reference variance = 25.8402
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====================================================
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QMC Execution time = 3.1263e+02 secs
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Total Execution time = 3.1263e+02 secs
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|
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=========================================================
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A new xml input file : vmc_b3lyp_noj.s000.cont.xml
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